Fluorine in PDB 4b9e: Structure of A Putative Epoxide Hydrolase From Pseudomonas Aeruginosa, with Bound Mfa.

The structure of Structure of A Putative Epoxide Hydrolase From Pseudomonas Aeruginosa, with Bound Mfa., PDB code: 4b9e was solved by J.W.Schmidberger, R.Schnell, G.Schneider, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.27 / 1.40
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	83.920, 83.920, 140.950, 90.00, 90.00, 90.00
R / Rfree (%)	11.04 / 13.525

The binding sites of Fluorine atom in the Structure of A Putative Epoxide Hydrolase From Pseudomonas Aeruginosa, with Bound Mfa. (pdb code 4b9e). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Structure of A Putative Epoxide Hydrolase From Pseudomonas Aeruginosa, with Bound Mfa., PDB code: 4b9e:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Structure of A Putative Epoxide Hydrolase From Pseudomonas Aeruginosa, with Bound Mfa.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of A Putative Epoxide Hydrolase From Pseudomonas Aeruginosa, with Bound Mfa. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1301 b:40.1 occ:0.80 F A:FAH1301 0.0 40.1 0.8 CH3 A:FAH1301 1.4 28.4 0.8 C A:FAH1301 2.3 25.9 0.8 O A:FAH1301 2.6 21.0 0.8 O A:HOH2189 3.2 18.5 1.0 O A:HOH2196 3.3 19.3 1.0 O A:HOH2190 3.4 22.5 1.0 OXT A:FAH1301 3.5 22.2 0.8 O A:HOH2086 3.5 38.4 1.0 CZ2 A:TRP153 3.6 14.4 1.0 OD2 A:ASP107 3.7 16.5 1.0 CE1 A:HIS274 3.7 16.8 1.0 NE1 A:TRP153 3.7 12.2 1.0 O A:HOH2191 3.9 16.6 1.0 NE2 A:HIS274 3.9 14.4 1.0 CE2 A:TRP153 4.0 11.7 1.0 O A:HOH2389 4.5 40.3 1.0 ND1 A:HIS274 4.6 16.2 1.0 O A:HOH2209 4.6 26.5 1.0 CH2 A:TRP153 4.8 16.2 1.0 O A:HOH2233 4.8 35.1 1.0 CG A:ASP107 4.8 10.1 1.0 CD2 A:HIS274 4.9 15.3 1.0 O A:HOH2406 4.9 45.2 1.0

Fluorine binding site 2 out of 3 in the Structure of A Putative Epoxide Hydrolase From Pseudomonas Aeruginosa, with Bound Mfa.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of A Putative Epoxide Hydrolase From Pseudomonas Aeruginosa, with Bound Mfa. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1309 b:30.1 occ:0.70 F A:FAH1309 0.0 30.1 0.7 CH3 A:FAH1309 1.5 33.8 0.7 C A:FAH1309 2.8 25.0 0.7 NH2 A:ARG199 2.8 19.7 0.5 O A:GLY68 2.8 13.2 1.0 OD2 A:ASP203 3.0 21.4 1.0 NH1 A:ARG199 3.0 24.2 0.5 O A:HOH2414 3.1 55.8 1.0 CZ A:ARG199 3.3 19.9 0.5 O A:FAH1309 3.4 14.6 0.7 CG2 A:VAL206 3.6 10.8 1.0 OXT A:FAH1309 3.7 21.1 0.7 CB A:ASP203 3.8 12.7 1.0 CG A:ASP203 3.8 14.2 1.0 C A:GLY68 4.0 11.3 1.0 CA A:ALA200 4.3 10.2 1.0 CA A:GLU69 4.6 12.2 1.0 O A:ALA200 4.6 11.0 1.0 NE A:ARG199 4.7 21.6 0.5 CB A:ALA200 4.7 11.7 1.0 N A:GLU69 4.7 11.7 1.0 O A:HOH2298 4.9 38.0 1.0 CB A:VAL206 4.9 8.8 1.0 C A:ALA200 4.9 10.3 1.0

Fluorine binding site 3 out of 3 in the Structure of A Putative Epoxide Hydrolase From Pseudomonas Aeruginosa, with Bound Mfa.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of A Putative Epoxide Hydrolase From Pseudomonas Aeruginosa, with Bound Mfa. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1311 b:33.5 occ:0.60 F A:FAH1311 0.0 33.5 0.6 CH3 A:FAH1311 1.4 21.5 0.6 C A:FAH1311 2.5 25.3 0.6 O A:HOH2109 2.6 25.2 1.0 OXT A:FAH1311 2.8 29.0 0.6 O A:HOH2310 2.9 22.9 1.0 O A:FAH1311 3.5 31.9 0.6 O A:HOH2150 3.7 42.6 1.0 CB A:ARG215 3.8 9.4 1.0 O A:HOH2313 4.2 16.6 1.0 CD A:ARG215 4.3 10.0 1.0 CG A:ARG215 4.3 9.1 1.0 O A:ARG215 4.4 9.6 1.0 CA A:ARG215 4.7 8.3 1.0 C A:ARG215 4.7 8.4 1.0 O A:HOH2245 4.7 16.0 1.0 O A:HOH2417 4.7 52.1 1.0 O A:HOH2242 4.8 28.4 1.0 O A:HOH2307 4.9 28.3 1.0

L.Moynie, R.Schnell, S.A.Mcmahon, T.Sandalova, W.A.Boulkerou, J.W.Schmidberger, M.Alphey, C.Cukier, F.Duthie, J.Kopec, H.Liu, A.Jacewicz, W.N.Hunter, J.H.Naismith, G.Schneider. The Aeropath Project Targeting Pseudomonas Aeruginosa: Crystallographic Studies For Assessment of Potential Targets in Early-Stage Drug Discovery. Acta Crystallogr.,Sect.F V. 69 25 2013.
ISSN: ISSN 1744-3091
PubMed: 23295481
DOI: 10.1107/S1744309112044739